GENERAL INFO

Title: 000268971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -668.243377645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9238 9.3435 -0.0005 10.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6938 -93.1240 -89.5483 -1.3404 0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -668.243376861 Eh
Zero-point correction 0.201068 Eh
Thermal correction to Energy 0.214517 Eh
Thermal correction to Enthalpy 0.215461 Eh
Thermal correction to Gibbs Free Energy 0.160764 Eh
Sum of electronic and zero-point Energies -668.042309 Eh
Sum of electronic and thermal Energies -668.028860 Eh
Sum of electronic and thermal Enthalpies -668.027916 Eh
Sum of electronic and thermal Free Energies -668.082613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0005 -9.3109 -0.0005 10.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7016 -93.5339 -89.5483 -1.5914 -0.0016 -0.0019

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